6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H15N3O3 — CID 64548349

IUPAC6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCc1ncc[nH]1
InChIInChI=1S/C12H15N3O3/c16-11(15-7-10-13-5-6-14-10)8-3-1-2-4-9(8)12(17)18/h1-2,5-6,8-9H,3-4,7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyHMAHBWWZTSOEMJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.69
Rot. Bonds4

About 6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 64548349) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID64548349
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCc1ncc[nH]1
InChIInChI=1S/C12H15N3O3/c16-11(15-7-10-13-5-6-14-10)8-3-1-2-4-9(8)12(17)18/h1-2,5-6,8-9H,3-4,7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyHMAHBWWZTSOEMJ-UHFFFAOYSA-N
XLogP0.69
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 64548349) is 6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCc1ncc[nH]1.
What is the InChIKey of 6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HMAHBWWZTSOEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-11(15-7-10-13-5-6-14-10)8-3-1-2-4-9(8)12(17)18/h1-2,5-6,8-9H,3-4,7H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 64548349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).